EPR A-tensor

Documentation on the relativistic calculation of Electron Paramagnetic Resonance (EPR) hyperfine coupling constants (HFCC), also known as A-tensors.

Feature List

Hamiltonians

  • relativistic 4c matrix/modified Dirac-Hartree-Fock (mDHF) and Dirac-Kohn-Sham (mDKS)

DFT non-collinear functionals

  • local (SVWN5)
  • GGA (PBE,BLYP,KT2,BP86,PP86)
  • hybrid (PBE0,B3LYP)

Wave function models

  • Kramers unrestricted determinant for open-shell doublets and triplets

Nuclear magnetic moment distribution models

  • point
  • finite Gaussian-type

Additional features

  • molecular orbital analysis
  • parallel execution on shared-memory parallel architectures (SMPs)

Related Publications

E. Malkin, M. Repisky, S. Komorovsky, P. Mach, O. L. Malkina, and V. G. Malkin
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011)

S. Gohr, P. Hrobarik, M. Repisky, S. Komorovsky, K. Ruud, and M. Kaupp
Four-component relativistic density functional theory calculations of EPR g- and hyperfine-coupling tensors using hybrid functionals: validation on transition-metal complexes with large tensor anisotropies and higher-order spin-orbit effects
J. Chem. Phys. A 119, 12892-12905 (2015)

R. D. Remigio, M. Repisky, S. Komorovsky, P. Hrobarik, L. Frediani, and K. Ruud
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Mol. Phys. 115, 214-227 (2017)

Program Reference

ReSpect 5.1.0 (2019), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (http://www.respectprogram.org)

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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu